1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride

C24H39ClN4O4S — CID 163355667

IUPAC1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C.Cl
InChIInChI=1S/C24H38N4O4S.ClH/c1-16(2)21(23(30)26-15-18-7-5-6-8-20(18)32-3)27-22(29)17-9-12-28(13-10-17)24(31)19(25)11-14-33-4;/h5-8,16-17,19,21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t19-,21-;/m0./s1
InChIKeyHCPKLJSVZILXHW-RQBPZYBGSA-N
MW515.12 g/mol
LogP2.19
Rot. Bonds11

About 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride

1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride (PubChem CID 163355667) has the molecular formula C24H39ClN4O4S and a molecular weight of 515.12 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
PubChem CID163355667
Molecular FormulaC24H39ClN4O4S
Molecular Weight515.12 g/mol
Exact Mass514.24
IUPAC Name1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
SMILESCOc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C.Cl
InChIInChI=1S/C24H38N4O4S.ClH/c1-16(2)21(23(30)26-15-18-7-5-6-8-20(18)32-3)27-22(29)17-9-12-28(13-10-17)24(31)19(25)11-14-33-4;/h5-8,16-17,19,21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t19-,21-;/m0./s1
InChIKeyHCPKLJSVZILXHW-RQBPZYBGSA-N
XLogP2.19
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.12
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride with MolForge

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Related Compounds

1-(2-amino-4-methylsulfanylbutanoyl)-N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 4835770
1-(2-amino-4-methylpentanoyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 3727242
1-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994066
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-1-(pyrrolidine-2-carbonyl)piperidine-4-carboxamide
CID 4836281
1-(benzenesulfonyl)-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide
CID 73401618
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
N-[(2R)-1-[(2-methoxyphenyl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 7355074
(2S)-2-amino-1-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 84588633
2-[[1-(2-amino-4-methylsulfanylbutanoyl)piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 3805780
2-amino-4-[(2-methoxyphenyl)methylamino]-1-piperidin-1-ylbutan-1-one
CID 85416870
(2S)-2-amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 91647253

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride (CID 163355667) is 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride is COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C.Cl.
What is the InChIKey of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is HCPKLJSVZILXHW-RQBPZYBGSA-N. The full InChI is InChI=1S/C24H38N4O4S.ClH/c1-16(2)21(23(30)26-15-18-7-5-6-8-20(18)32-3)27-22(29)17-9-12-28(13-10-17)24(31)19(25)11-14-33-4;/h5-8,16-17,19,21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t19-,21-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 515.12 g/mol, XLogP of 2.19, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 163355667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).